LAMMPS ReaxFF — реактивная молекулярная динамика

★ 7.5 · general

lammps-reaxff is a Claude Code skill that runs reactive molecular dynamics in LAMMPS using the ReaxFF force field, enabling bonds to break and form during simulation. It enforces critical ReaxFF-specific settings: mandatory per-step charge equilibration via qeq/reaxff, a 0.25 fs timestep for stable reactive dynamics, and bond-order output to bonds.reax for downstream reaction network extraction with ReacNetGenerator. The workflow is orchestrated through catgo_workflow_engine — creating a workflow, adding a shell task with lammps.in and the appropriate ffield.reax parameter file, then running the calculation. Designed for combustion, oxidation, corrosion, and pyrolysis modeling at the atomic scale without quantum chemistry, it requires LAMMPS compiled with the REAXFF package and a validated parameter file for the target element combination.